GENERAL INFO

Title: 000299810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -804.628332125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7227 -2.9803 -0.0621 4.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4574 -104.3730 -100.7281 12.3957 0.2609 -0.1448

JOB |

Energies

Energy Value Units
SCF Done: -804.628320714 Eh
Zero-point correction 0.250839 Eh
Thermal correction to Energy 0.267258 Eh
Thermal correction to Enthalpy 0.268202 Eh
Thermal correction to Gibbs Free Energy 0.203110 Eh
Sum of electronic and zero-point Energies -804.377482 Eh
Sum of electronic and thermal Energies -804.361063 Eh
Sum of electronic and thermal Enthalpies -804.360118 Eh
Sum of electronic and thermal Free Energies -804.425211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6668 -3.0309 -0.0278 4.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3386 -105.1391 -100.7253 11.9081 0.1005 -0.1054

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